4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide

C48H47N5O7S — CID 59951204

IUPAC4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNS(=O)(=O)c5ccc(C)cc5)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C48H47N5O7S/c1-5-60-38-23-19-33(20-24-38)45(42-28-25-39(58-3)31-44(42)59-4)51-48(55)36-17-21-37(22-18-36)53-43-10-7-6-9-41(43)46(52-53)34-13-15-35(16-14-34)47(54)49-29-8-30-50-61(56,57)40-26-11-32(2)12-27-40/h6-7,9-28,31,45,50H,5,8,29-30H2,1-4H3,(H,49,54)(H,51,55)
InChIKeyKCKSQKBWRGRQAU-UHFFFAOYSA-N
MW838.00 g/mol
LogP8.03
Rot. Bonds17

About 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide

4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide (PubChem CID 59951204) has the molecular formula C48H47N5O7S and a molecular weight of 838.00 g/mol. Its IUPAC name is 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide
PubChem CID59951204
Molecular FormulaC48H47N5O7S
Molecular Weight838.00 g/mol
Exact Mass837.32
IUPAC Name4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide
SMILESCCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNS(=O)(=O)c5ccc(C)cc5)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C48H47N5O7S/c1-5-60-38-23-19-33(20-24-38)45(42-28-25-39(58-3)31-44(42)59-4)51-48(55)36-17-21-37(22-18-36)53-43-10-7-6-9-41(43)46(52-53)34-13-15-35(16-14-34)47(54)49-29-8-30-50-61(56,57)40-26-11-32(2)12-27-40/h6-7,9-28,31,45,50H,5,8,29-30H2,1-4H3,(H,49,54)(H,51,55)
InChIKeyKCKSQKBWRGRQAU-UHFFFAOYSA-N
XLogP8.03
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.00
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide with MolForge

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Related Compounds

4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propyl]benzamide
CID 59951200
N-[(2,6-dimethoxyphenyl)methyl]-3-(3-sulfamoylphenyl)-1H-indazole-5-carboxamide
CID 68230806
N-[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]-4-[3-[3-oxo-4-[[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propylamino]methyl]cyclohexa-1,5-dien-1-yl]indazol-1-yl]benzamide
CID 91462687
4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide
CID 129301524

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide?
The IUPAC name of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide (CID 59951204) is 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide.
What is the SMILES notation for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide?
The canonical SMILES for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide is CCOc1ccc(C(NC(=O)c2ccc(-n3nc(-c4ccc(C(=O)NCCCNS(=O)(=O)c5ccc(C)cc5)cc4)c4ccccc43)cc2)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide?
The InChIKey is KCKSQKBWRGRQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N5O7S/c1-5-60-38-23-19-33(20-24-38)45(42-28-25-39(58-3)31-44(42)59-4)51-48(55)36-17-21-37(22-18-36)53-43-10-7-6-9-41(43)46(52-53)34-13-15-35(16-14-34)47(54)49-29-8-30-50-61(56,57)40-26-11-32(2)12-27-40/h6-7,9-28,31,45,50H,5,8,29-30H2,1-4H3,(H,49,54)(H,51,55).
What are the key properties of 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide?
4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide has a molecular weight of 838.00 g/mol, XLogP of 8.03, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[(2,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]carbamoyl]phenyl]indazol-3-yl]-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzamide is sourced from PubChem (CID 59951204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).